CID 214683

33695-07-7

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₂S

SMILES

C1CC(C2=C(C1)SC(=N2)C3=CN=CC=C3)C(=O)O

InChI

InChI=1S/C13H12N2O2S/c16-13(17)9-4-1-5-10-11(9)15-12(18-10)8-3-2-6-14-7-8/h2-3,6-7,9H,1,4-5H2,(H,16,17)

InChIKey

BPUHIGDYOVOKHD-UHFFFAOYSA-N

Compound name

2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 260.06195 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	261.069226	156.1
[M+Na]+	283.051168	164.3
[M-H]-	259.054674	159.9
[M+NH4]+	278.095773	172.8
[M+K]+	299.025108	159.8
[M+H-H2O]+	243.059210	149.0
[M+HCOO]-	305.060151	169.3
[M+CH3COO]-	319.075801	167.4
[M+Na-2H]-	281.036616	157.5
[M]+	260.06140142	155.8
[M]-	260.06249858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe